methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate

C11H19N3O5S — CID 102643796

IUPACmethyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
SMILESCCS(=O)(=O)CCCn1nnc(C(=O)OC)c1COC
InChIInChI=1S/C11H19N3O5S/c1-4-20(16,17)7-5-6-14-9(8-18-2)10(12-13-14)11(15)19-3/h4-8H2,1-3H3
InChIKeyIGVCHHSMEMCWCT-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.04
Rot. Bonds8

About methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate

methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 102643796) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID102643796
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Namemethyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
SMILESCCS(=O)(=O)CCCn1nnc(C(=O)OC)c1COC
InChIInChI=1S/C11H19N3O5S/c1-4-20(16,17)7-5-6-14-9(8-18-2)10(12-13-14)11(15)19-3/h4-8H2,1-3H3
InChIKeyIGVCHHSMEMCWCT-UHFFFAOYSA-N
XLogP0.04
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 5-(2-methoxyethyl)-1-(2-propylsulfonylethyl)triazole-4-carboxylate
CID 106729295
5-(methoxymethyl)-1-octyltriazole-4-carboxylic acid
CID 102643235
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
methyl 5-(methoxymethyl)-1-pentan-3-yltriazole-4-carboxylate
CID 102643761
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
1-(3-ethoxypropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643218
methyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643818
methyl 5-(methoxymethyl)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]triazole-4-carboxylate
CID 102643772

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate (CID 102643796) is methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate is CCS(=O)(=O)CCCn1nnc(C(=O)OC)c1COC.
What is the InChIKey of methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is IGVCHHSMEMCWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-4-20(16,17)7-5-6-14-9(8-18-2)10(12-13-14)11(15)19-3/h4-8H2,1-3H3.
What are the key properties of methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 0.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).